4-phenyl-3-({1-[(2S)-piperidine-2-carbonyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 692398
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)[C@H]2NCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)[C@@H]1CCCCN1
• InChI: InChI=1S/C20H27N5O2/c26-19(17-8-4-5-11-21-17)24-12-9-15(10-13-24)14-18-22-23-20(27)25(18)16-6-2-1-3-7-16/h1-3,6-7,15,17,21H,4-5,8-14H2,(H,23,27)/t17-/m0/s1
• InChIKey: UOIRWKPUMDXTOQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-({1-[(2S)-piperidine-2-carbonyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-({1-[(2S)-piperidine-2-carbonyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-({1-[(2S)-piperidin-2-ylcarbonyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.711686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2136661
• LogD (pH = 7.4): 0.29760396
• Log P: 1.4661204
• 摩尔折射率: 102.4341 cm^3
• 极化性: 39.72198 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.35
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4